3-acetyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6,9-dicarboxylic acid

C26H26Cl2N2O7 — CID 90741579

IUPAC3-acetyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6,9-dicarboxylic acid
SMILESCC(=O)N1CC2CC(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)=C(C(=O)O)C(C1)N2C(=O)O
InChIInChI=1S/C26H26Cl2N2O7/c1-14-9-20(27)24(21(28)10-14)37-8-7-36-18-5-3-16(4-6-18)19-11-17-12-29(15(2)31)13-22(23(19)25(32)33)30(17)26(34)35/h3-6,9-10,17,22H,7-8,11-13H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyUFZVGYUNTKZOAC-UHFFFAOYSA-N
MW549.41 g/mol
LogP4.58
Rot. Bonds7

About 3-acetyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6,9-dicarboxylic acid

3-acetyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6,9-dicarboxylic acid (PubChem CID 90741579) has the molecular formula C26H26Cl2N2O7 and a molecular weight of 549.41 g/mol. Its IUPAC name is 3-acetyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6,9-dicarboxylic acid.

Molecular Properties

Compound Name3-acetyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6,9-dicarboxylic acid
PubChem CID90741579
Molecular FormulaC26H26Cl2N2O7
Molecular Weight549.41 g/mol
Exact Mass548.11
IUPAC Name3-acetyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6,9-dicarboxylic acid
SMILESCC(=O)N1CC2CC(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)=C(C(=O)O)C(C1)N2C(=O)O
InChIInChI=1S/C26H26Cl2N2O7/c1-14-9-20(27)24(21(28)10-14)37-8-7-36-18-5-3-16(4-6-18)19-11-17-12-29(15(2)31)13-22(23(19)25(32)33)30(17)26(34)35/h3-6,9-10,17,22H,7-8,11-13H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyUFZVGYUNTKZOAC-UHFFFAOYSA-N
XLogP4.58
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.41
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-acetyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6,9-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6,9-dicarboxylic acid?
The IUPAC name of 3-acetyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6,9-dicarboxylic acid (CID 90741579) is 3-acetyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6,9-dicarboxylic acid.
What is the SMILES notation for 3-acetyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6,9-dicarboxylic acid?
The canonical SMILES for 3-acetyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6,9-dicarboxylic acid is CC(=O)N1CC2CC(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)=C(C(=O)O)C(C1)N2C(=O)O.
What is the InChIKey of 3-acetyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6,9-dicarboxylic acid?
The InChIKey is UFZVGYUNTKZOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N2O7/c1-14-9-20(27)24(21(28)10-14)37-8-7-36-18-5-3-16(4-6-18)19-11-17-12-29(15(2)31)13-22(23(19)25(32)33)30(17)26(34)35/h3-6,9-10,17,22H,7-8,11-13H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 3-acetyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6,9-dicarboxylic acid?
3-acetyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6,9-dicarboxylic acid has a molecular weight of 549.41 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6,9-dicarboxylic acid is sourced from PubChem (CID 90741579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).